5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile

C11H10FN5 — CID 3582366

IUPAC5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile
SMILESCc1cc(Nc2n[nH]c(N)c2C#N)ccc1F
InChIInChI=1S/C11H10FN5/c1-6-4-7(2-3-9(6)12)15-11-8(5-13)10(14)16-17-11/h2-4H,1H3,(H4,14,15,16,17)
InChIKeyNIKFVJNQNOCOIO-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.05
Rot. Bonds2

About 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile

5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile (PubChem CID 3582366) has the molecular formula C11H10FN5 and a molecular weight of 231.23 g/mol. Its IUPAC name is 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile
PubChem CID3582366
Molecular FormulaC11H10FN5
Molecular Weight231.23 g/mol
Exact Mass231.09
IUPAC Name5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile
SMILESCc1cc(Nc2n[nH]c(N)c2C#N)ccc1F
InChIInChI=1S/C11H10FN5/c1-6-4-7(2-3-9(6)12)15-11-8(5-13)10(14)16-17-11/h2-4H,1H3,(H4,14,15,16,17)
InChIKeyNIKFVJNQNOCOIO-UHFFFAOYSA-N
XLogP2.05
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile (CID 3582366) is 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile is Cc1cc(Nc2n[nH]c(N)c2C#N)ccc1F.
What is the InChIKey of 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile?
The InChIKey is NIKFVJNQNOCOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5/c1-6-4-7(2-3-9(6)12)15-11-8(5-13)10(14)16-17-11/h2-4H,1H3,(H4,14,15,16,17).
What are the key properties of 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile?
5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile has a molecular weight of 231.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-fluoro-3-methylanilino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 3582366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).